Molecule

ID:16418

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)
InChIKey
XCMJQQOMGWGGSI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(nccc1)OCC
Calculated Properties
JChem
Acid pKa
4.435314
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.105669506
LogD (pH = 7.4)
-1.6553457
Log P
1.2067505
Molar Refractivity
42.6826
Polarizability
16.176758
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation